(1S)-1-(2-bromophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 236996
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: c1(c(Br)cccc1)[C@@H](N)C.Cl
• Canonical SMILES: C[C@@H](c1ccccc1Br)N.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c1-6(10)7-4-2-3-5-8(7)9;/h2-6H,10H2,1H3;1H/t6-;/m0./s1
• InChIKey: MPTGUFFHOKLEFK-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-bromophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(2-bromophenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(2-bromophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09997783
• PubChem SID: 164292906
• PubChem CID: 71755834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7049604
• LogD (pH = 7.4): 0.22284165
• Log P: 2.2843418
• Molar Refractivity: 46.573 cm^3
• Polarizability: 18.25221 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%